COMPUTER-AIDED CALCULATION OF TI3-SIO2 SYSTEM( AND TI4+ ION DISTRIBUTION IN SOLUTIONS OF CAO)

Using methods of molecular dynamics, distribution of titanium ions bet ween Ti3+ and Ti4+ in oxides of the CaO-SiO2 system at a temperature o f 1823 has been investigated, The interparticle interaction has been d escribed by means of Born-Meyer potential. The process of Ti4+ reducti on was accomplished in three stages. First, transformation of Ti4+ --> Ti3+ and O2+ -->, O-0 was performed while maintaining electrical neut rality of the system. As second stage, the interaction of dissolved at oms of O-0 with other particles was made ineffective and they acquired the state of an ideal gas. During the third stage, changes in the Gib bs energy were calculated. By using the Born-Mayer potential, it was f ound that in any of. the solutions investigated titanium should be pre sent predominantly in the form of Ti3+ and the concentration of the so lvent, i.e., CaO-SiO2, had only slight effect on the distribution of t itanium between the Ti3+ and Ti4+ states. The use of the Lennard-Jones potential improved the agreement with the experimental data.